N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

C27H21N5O2S2 — CID 16816808

About N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 16816808) has the molecular formula C27H21N5O2S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
• PubChem CID: 16816808
• Molecular Formula: C27H21N5O2S2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.11
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
• SMILES: Cc1cccc(-n2c(SCC(=O)Nc3nc4ccccc4s3)nc3c([nH]c4ccccc43)c2=O)c1C
• InChI: InChI=1S/C27H21N5O2S2/c1-15-8-7-12-20(16(15)2)32-25(34)24-23(17-9-3-4-10-18(17)28-24)31-27(32)35-14-22(33)30-26-29-19-11-5-6-13-21(19)36-26/h3-13,28H,14H2,1-2H3,(H,29,30,33)
• InChIKey: BCJUHQQQOJEGNI-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 16816808) is N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is Cc1cccc(-n2c(SCC(=O)Nc3nc4ccccc4s3)nc3c([nH]c4ccccc43)c2=O)c1C.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

The InChIKey is BCJUHQQQOJEGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2S2/c1-15-8-7-12-20(16(15)2)32-25(34)24-23(17-9-3-4-10-18(17)28-24)31-27(32)35-14-22(33)30-26-29-19-11-5-6-13-21(19)36-26/h3-13,28H,14H2,1-2H3,(H,29,30,33).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 511.63 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16816808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).